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. 2023 Apr 17;18:40. doi: 10.1186/s13020-023-00745-5

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© The Author(s) 2023

Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated in a credit line to the data.

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Fig. 7 — Exploration of the conformations with the lowest free binding energy. A The free energy landscape of CA-CDC42 during the 80-ns molecular dynamics simulation. 2D graph projects on the first two principal components (PC1 + PC2). Blue spots indicate the energy minima. B The overlapped graph of CA-CDC42 before (green) and after (blue) molecular dynamics simulation. C The low-energy conformation of CA-CDC42 is selected according to the free energy landscape. D The binding model of CA-CDC42 complex. Light green represents van der Waals, dark green represents hydrogen bonds, and pink represents hydrophobic interactions. E The free energy landscape of CA-PTK2 during the 80-ns molecular dynamics simulation. F The overlapped graph of CA-CDC42 before (green) and after (blue) molecular dynamics simulation. G The low-energy conformation of CA-PTK2 is selected according to the free energy landscape. H The binding model of CA-PTK2 complex. I The free energy landscape of iso-CA-CSF1R during the 80-ns molecular dynamics simulation. J The overlapped graph of iso-CA-CSF1R before (green) and after (blue) molecular dynamics simulation. K The low-energy conformation of iso-CA-CSF1R is selected according to the free energy landscape. L The binding model of the iso-CA-CSF1R complex. M The free energy landscape of CA-CSF1R